UCSF

ZINC02169011

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 13 Yes

Popular Name: 4-chloro-7-methyl-1H-indole-2,3-dione 4-chloro-7-methyl-1H-indole-2,3-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 61258-72-8 , [61258-72-8]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 3.16 -10.21 1 3 0 50 195.605 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 275 - 277 Enamine Building Blocks
MP 275...277 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 5530 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 5530 0.57 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )